Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS2

Christoph Heil, Martin Schlipf, Feliciano Giustino

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Abstract

In this work we employ the GW approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS2. For the bulk system, we find that the inclusion of these many-body effects leads to important changes in the band structure, especially in the low-energy regime around the Fermi level, and that our calculations are in good agreement with recent ARPES measurements. In the case of a free-standing monolayer NbS2, we observe a strong increase of the screened Coulomb interaction and the quasiparticle corrections as compared to bulk. In this case we also perform calculations to include the effect of screening by a substrate. We report in detail the results of our convergence tests and computational parameters, to serve as a solid basis for future studies.
Original languageEnglish
Article number075120
Number of pages15
JournalPhysical Review / B
Volume98
DOIs
Publication statusPublished - 10 Aug 2018

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Fermi surfaces
screening
inclusions
approximation
interactions
energy

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Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS2. / Heil, Christoph; Schlipf, Martin; Giustino, Feliciano.

In: Physical Review / B, Vol. 98, 075120, 10.08.2018.

Research output: Contribution to journalArticleResearchpeer-review

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